基本情報
- 標準SMILES
CC(N)c1ccccc1- InChIKey
RQEUFEKYXDPUSK-UHFFFAOYSA-N- 分子式
- C8H11N
- 平均分子量
- 121.18 g/mol
- 単同位体質量
- 121.08914936
名称と識別子
- 優先名称
- 1-Phenethylamine
- IUPAC
- 1-phenylethanamine
- 現地名
- DL-1-フェニルエチルアミン
- 英語名
- DL-alpha-Methylbenzylamine
- 分子式
- C8H11N
- 分子量
- 121.18
名称と別名
名称をさらに表示
データベース識別子
- CAS
618-36-0、98-84-0- PubChem CID
- 7408
- DTXSID
DTXSID40862301- ChEMBL
CHEMBL278059- ChEBI
CHEBI:670- UNII
- HZ9DM6B2MT
- EC Number
- 202-706-6、210-545-8
- Nikkaji
- J66.056F
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 26 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 74
実験および物理化学的性質
Solubility
SOL IN MOST ORG SOLVENTS & HYDROCARBONS
42 mg/L at 20 °C
Flash Point
79.4 °C
175 °F (79 °C) OC
Melting Point
-65 °C
< 25 °C
Vapor Pressure
0.5 [mmHg]
0.5 MM HG @ 20 °C
Refractive Index
INDEX OF REFRACTION: 1.5238 @ 25 °C/D; SADTLER REFERENCE NUMBER: 5859 (IR, PRISM); 8420 (IR, GRATING); 1640 (UV); 207 (NMR, VARIAN) /DL-FORM/
INDEX OF REFRACTION: 1.5366 @ 20 °C
Physical Description
Liquid
Clear liquid with a mild odor of ammonia; [HSDB] Colorless liquid; [MSDSonline]
Solid
物理化学的性質
- 融点
- -65 °C · -65 °C
- 沸点
- 185 °C756 · 185 °C756 mm Hg(lit.)
- 比重(密度)
- 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
- 蒸気圧
- 0.7 hPa · 0.7 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.526(lit.)
- 闪点
- 175 °F · 175 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- 42 g/リットル · 42g/リットル
- 外見
- 液体
- 酸解離定数(Pka)
- 9.04 · 9.04±0.10(Predicted)
- 色
- 無色透明~薄黄色
- 水溶解度
- 4.2 g/100mL · 4.2g/100mL(20℃)
- Merck
- 14 · 14,6026
- BRN
- 636127 · 636127
- Dielectric constant
- 4.4 · 4.4(18℃)
- 安定性
- 安定していますが、空気中の二酸化炭素を吸収します。不活性環境に保管してください。強力な酸化剤である二酸化炭素とは相容れない。
- InChI
- 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
- InChIKey
- RQEUFEKYXDPUSK-UHFFFAOYSA-N
- SMILES
- NC(C)c1ccccc1
- LogP
- 1.31 at · 1.31 at 25℃
- CAS データベース
- 618 · 618-36-0(CAS DataBase Reference)
- NISTの化学物質情報
- Benzenemethanamine, «alpha»-methyl-, (.+/-.)-(618-36-0)
- EPAの化学物質情報
- Benzenemethanamine, .alpha.-methyl- (618-36-0)
化学的性質
化学的特性liquid
安全と法規制
GHS分類
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral];H312: Harmful in contact with skin [Warning Acute toxicity, dermal];H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Danger
危険有害性情報
Regulatory Information
Benzenemethanamine, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, .alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Emergency treatment: Irritants; [HSDB] Corrosive to skin and eyes, based on animal studies; [CHEMINFO] A corrosive substance that may cause burns; [eChemPortal: ESIS] Causes burns; Harmful by ingestion or skin absorption; Inhalation may cause corrosive effects to the upper respiratory tract and lungs; [Aldrich MSDS]
NFPA Hazard Classification
2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.
2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.
0 - Materials that in themselves are normally stable, even under fire conditions.
Hazard Classes and Categories
Acute Tox. 4 (100%);Acute Tox. 4 (99.4%);Skin Corr. 1B (100%);Eye Dam. 1 (67.7%)
Acute toxicity - category 4;Acute toxicity - category 4;Skin corrosion - category 1B
Flammable liquids - Category 4;Acute toxicity (Oral) - Category 4;Acute toxicity (Dermal) - Category 4
Acute Tox. 4 *;Acute Tox. 4 *;Skin Corr. 1B
Acute Tox. 4 *;Acute Tox. 4 *;Skin Corr. 1B
安全と保護具
毒性情報
Non-Human Toxicity Excerpts
BENZYLAMINES WITH SUBSTITUENTS SUCH AS METHYL ATTACHED TO RING & WITH SUBSTITUENTS SUCH AS METHYL & ETHYL ATTACHED TO ALPHA-CARBON WERE EFFECTIVE IN INHIBITING PHENETHANOLAMINE N-METHYL TRANSFERASE IN N-METHYLATION OF NOREPINEPHRINE TO FORM EPINEPHRINE.
BETA-PHENYLETHYLAMINE-HCL GAVE 1ST-ORDER INHIBITION OF SODIUM ION-DEPENDENT GLYCINE ENTRY INTO PIGEON ERYTHROCYTES. ION RATHER THAN FREE AMINE WAS THE INHIBITOR. ALPHA-PHENETHYLAMINE-HCL WAS EFFECTIVE INHIBITOR ALSO.
IN RATS IV INJECTION OF 0.5-5 MG/KG HAD A PRESSOR EFFECT WHEREAS 10 MG/KG CAUSED A TEMPORARY DEPRESSOR EFFECT & INHIBITION OF RESP. DECR IN HEART BEAT IN DOGS & INHIBITION OF RESP IN RATS WERE OBSERVED ONLY WHEN LARGE DOSE (10-20 MG/KG) WAS ADMIN.
法規制情報
Regulatory Information
Benzenemethanamine, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, .alpha.-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 18-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 10-23
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DP5775000
- ridadr
- UN 2735 8/PG 2
- hs_code
- 29214980
- risk_code
- 21/22-34
- 化審法
- (3)-2692
- 消防法
- 危-4-2-III
- hazard_code
- C
- safety_code
- 26-28-36/37/39-45-28A
- hazard_class
- 8
- packing_group
- III
- 自然発火温度
- 355 °C
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- ストレージクラス
- 8A - Combustible, corrosive hazardous materials
化学と産業
薬理情報
用途と製造
Uses
Used for synthesis and as an emulsifying agent; [Hawley] Used as a resolving agent and chiral intermediate; [Merck Index]
SYNTHESIS; EMULSIFYING AGENT
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenemethanamine, .alpha.-methyl-: ACTIVE
応用分野
使用Used for synthesis and as an emulsifying agent; used as a resolving agent and chiral intermediate.
一般的な説明α-Methylbenzylamine is a nitrogen source that is widely used as a representative substrate to study the chemo-enzymatic kinetic resolution of primary amines.
調製方法
純化方法Dissolve the amine in toluene, dry over NaOH and distil; fraction boiling at 187-188o/atm is collected. Store it under N2 to avoid forming the carbamate and urea. Similarly for the S-(-) enantiomer [2627-86-3]. [Ingersoll Org Synth Coll Vol II 503 1943, Robinson & Snyder Org Synth Coll Vol III 717 1955, Beilstein 12 IV 2424, 2425.]
上流・下流製品情報
上流原料
下流製品
サプライヤー39 社
補足説明
定義ChEBI: A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.
関連反応
関連ノート
読み込み中…